OAKWOOD-ZINC04716368

MMsINC code: MMs02553298

• Type: Neutral
• Formula: C₄H₃F₃O₂
• SMILES: FC(F)(F)\C=C/C(O)=O
• InChI: InChI=1/C4H3F3O2/c5-4(6,7)2-1-3(8)9/h1-2H,(H,8,9)/b2-1+

Potential Energy
Epot(MMFF94)=0.650363 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.06 g/mol
• logS: -1.17519
• SlogP: 1.6094
• Reactive groups: 0

Topological Properties

• Globularity: 0.0498468
• Sterimol/B1: 2.62715
• Sterimol/B2: 2.63822
• Sterimol/B3: 2.63892
• Sterimol/B4: 3.4932
• Sterimol/L: 9.22722

Surface and Volume Properties

• Accessible surface: 272.664
• Positive charged surface: 85.0817
• Negative charged surface: 187.582
• Volume: 95.25
• Hydrophobic surface: 45.442
• Hydrophilic surface: 227.222

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1